Crystallography Open Database

Information card for entry 7134743

Preview

Coordinates	7134743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Cl2 Fe2 N8 O11 S4
Calculated formula	C50 H38 Cl2 Fe2 N8 O11 S4
Title of publication	Nuclearity effect on water oxidation: a comparative study of dinuclear and mononuclear iron complexes.
Authors of publication	Yan, Rong; Li, Zi-Han; Luo, Qian-Cheng; Sun, Na-Na; Ho, Johnny C.; Zheng, Yan-Zhen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	62
Pages of publication	11601 - 11604
a	9.0102 ± 0.0007 Å
b	11.9133 ± 0.0009 Å
c	25.039 ± 0.002 Å
α	84.209 ± 0.003°
β	86.646 ± 0.003°
γ	85.619 ± 0.003°
Cell volume	2662.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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